mirror of https://github.com/abinit/abinit.git
88 lines
2.0 KiB
Plaintext
88 lines
2.0 KiB
Plaintext
#Lattice constants
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#*****************
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acell 3*1.0616530850E+01
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atoms
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#***********************
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natom 2
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ntypat 2
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znucl 13 33
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typat 1 2
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ixc 1
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xred 0.0 0.0 0.0
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0.25 0.25 0.25
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#k-point grid, SCF cycle and plane wave basis
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#********************************************
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nstep 100
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ecut 3
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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nbdbuf 0
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ndtset 4
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jdtset 11
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21 22 23
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# DATASET 11: GS calculations (WF in the iBZ)
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# *******************************************
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prtden11 1
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kptopt11 1
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toldfe11 1.0d-12
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ngkpt11 2 2 2
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# DATASETS 2? : Berry phase calculations
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# **************************************
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getden2? 11
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getwfk2? 11
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nband2? 4
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tolwfr2? 1.0d-22
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iscf2? -2
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kptopt2? 1
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berryopt2? -1
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berrystep2? 5
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ngkpt21 4 2 2 rfdir21 1 0 0
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ngkpt22 2 4 2 rfdir22 0 1 0
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ngkpt23 2 2 4 rfdir23 0 0 1
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chksymbreak 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/13al.pspnc, PseudosTM_pwteter/33as.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t20.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% Test of berrystep
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#%% Al-As cristal, zinc-blende structure
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#%% Compute the polarization along strings
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#%% of k-points parallel to the primitive vectors of the reciprocal
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#%% lattice, and using multiple step berry phase calculation.
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#%% (Tests 21-30 are related to geometry optimization, molecular dynamics, etc)
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#%%
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#%% Cannot be executed in parallel:
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#%% chkint_prt: ERROR -
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#%% Context : the value of the variable nproc is 2.
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#%% The value of the input variable berrystep is 5, while it must be
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#%% equal to 1
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#%%<END TEST_INFO>
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